subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigC,Z, & ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole) ! Print one-electron energies and other stuff for qsGF2 implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nO integer,intent(in) :: nSCF double precision,intent(in) :: ENuc double precision,intent(in) :: Conv double precision,intent(in) :: thresh double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eGF2(nBas) double precision,intent(in) :: c(nBas) double precision,intent(in) :: P(nBas,nBas) double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas) double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas) double precision,intent(in) :: Z(nBas),SigC(nBas,nBas) double precision,intent(in) :: ET double precision,intent(in) :: EV double precision,intent(in) :: EJ double precision,intent(in) :: Ex double precision,intent(in) :: Ec double precision,intent(in) :: EqsGF2 double precision,intent(in) :: dipole(ncart) ! Local variables integer :: q,ixyz,HOMO,LUMO double precision :: Gap double precision,external :: trace_matrix ! Output variables ! HOMO and LUMO HOMO = nO LUMO = HOMO + 1 Gap = eGF2(LUMO)-eGF2(HOMO) ! Dump results write(*,*)'-------------------------------------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A21,I1,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation' else write(*,'(1X,A21,I2,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation' endif write(*,*)'-------------------------------------------------------------------------------' write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & '|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|' write(*,*)'-------------------------------------------------------------------------------' do q=1,nBas write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & '|',q,'|',eHF(q)*HaToeV,'|',SigC(q,q)*HaToeV,'|',Z(q),'|',eGF2(q)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'qsGF2 HOMO energy:',eGF2(HOMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsGF2 LUMO energy:',eGF2(LUMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsGF2 HOMO-LUMO gap :',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------' write(*,'(2X,A30,F15.6,A3)') ' qsGF2 total energy:',ENuc + EqsGF2,' au' write(*,'(2X,A30,F15.6,A3)') ' qsGF2 exchange energy:',Ex,' au' write(*,'(2X,A30,F15.6,A3)') ' qsGF2 correlation energy:',Ec,' au' write(*,*)'-------------------------------------------' write(*,*) ! Dump results for final iteration if(Conv < thresh) then write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A32)') ' Summary ' write(*,'(A50)') '---------------------------------------' write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au' write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au' write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex + Ec,' au' write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au' write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au' write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGF2,' au' write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A32,1X,F16.10,A3)') ' qsGF2 energy: ',ENuc + EqsGF2,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A35)') ' Dipole moment (Debye) ' write(*,'(10X,4A10)') 'X','Y','Z','Tot.' write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD write(*,'(A50)') '-----------------------------------------' write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A32)') ' qsGF2 MO coefficients' write(*,'(A50)') '---------------------------------------' call matout(nBas,nBas,c) write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A32)') ' qsGF2 MO energies' write(*,'(A50)') '---------------------------------------' call matout(nBas,1,eGF2) write(*,*) endif end subroutine print_qsGF2